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[(5R,7R,8R,9R,10R,13S,17S)-17-[(2R,3S,5S)-5-[(2S)-3,3-dimethyloxiran-2-yl]-2-hydroxyoxolan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate

PubChem CID: 162861445

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Topological Polar Surface Area 85.4
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 38.0
Isotope Atom Count 0.0
Molecular Complexity 1120.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 11.0
Iupac Name [(5R,7R,8R,9R,10R,13S,17S)-17-[(2R,3S,5S)-5-[(2S)-3,3-dimethyloxiran-2-yl]-2-hydroxyoxolan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate
Prediction Hob 0.0
Xlogp 5.3
Molecular Formula C32H46O6
Prediction Swissadme 0.0
Inchi Key ICQXAWWCHFUYMW-NRQJDKTFSA-N
Fcsp3 0.8125
Logs -4.896
Rotatable Bond Count 4.0
Logd 3.632
Compound Name [(5R,7R,8R,9R,10R,13S,17S)-17-[(2R,3S,5S)-5-[(2S)-3,3-dimethyloxiran-2-yl]-2-hydroxyoxolan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate
Prediction Hob Swissadme 0.0
Exact Mass 526.329
Formal Charge 0.0
Monoisotopic Mass 526.329
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 526.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 11.0
Total Bond Stereocenter Count 0.0
Esol -6.155426800000002
Inchi InChI=1S/C32H46O6/c1-17(33)36-25-16-23-28(2,3)24(34)12-14-31(23,7)22-11-13-30(6)19(9-10-21(30)32(22,25)8)18-15-20(37-27(18)35)26-29(4,5)38-26/h10,12,14,18-20,22-23,25-27,35H,9,11,13,15-16H2,1-8H3/t18-,19-,20-,22+,23-,25+,26-,27+,30-,31+,32-/m0/s1
Smiles CC(=O)O[C@@H]1C[C@@H]2[C@](C=CC(=O)C2(C)C)([C@@H]3[C@@]1(C4=CC[C@H]([C@@]4(CC3)C)[C@@H]5C[C@H](O[C@H]5O)[C@H]6C(O6)(C)C)C)C
Nring 6.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Asplenium Normale (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Brucea Javanica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Carpobrotus Edulis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Castanea Crenata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Centrolobium Tomentosum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Dracocephalum Kotschyi (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Lippia Carviodora (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Myrica Nana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Psilostrophe Cooperi (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Sideritis Tragoriganum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Solanum Jamaicense (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Trifolium Alexandrinum (Plant) Rel Props:Source_db:cmaup_ingredients
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